2-(cyclohexen-1-yl)-2-fluoropropanoic acid

C9H13FO2 — CID 105435083

IUPAC2-(cyclohexen-1-yl)-2-fluoropropanoic acid
SMILESCC(F)(C(=O)O)C1=CCCCC1
InChIInChI=1S/C9H13FO2/c1-9(10,8(11)12)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3,(H,11,12)
InChIKeyKXCDMQQVXNQXNU-UHFFFAOYSA-N
MW172.20 g/mol
LogP2.30
Rot. Bonds2

About 2-(cyclohexen-1-yl)-2-fluoropropanoic acid

2-(cyclohexen-1-yl)-2-fluoropropanoic acid (PubChem CID 105435083) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-2-fluoropropanoic acid.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-2-fluoropropanoic acid
PubChem CID105435083
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Name2-(cyclohexen-1-yl)-2-fluoropropanoic acid
SMILESCC(F)(C(=O)O)C1=CCCCC1
InChIInChI=1S/C9H13FO2/c1-9(10,8(11)12)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3,(H,11,12)
InChIKeyKXCDMQQVXNQXNU-UHFFFAOYSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-2-fluoropropanoic acid?
The IUPAC name of 2-(cyclohexen-1-yl)-2-fluoropropanoic acid (CID 105435083) is 2-(cyclohexen-1-yl)-2-fluoropropanoic acid.
What is the SMILES notation for 2-(cyclohexen-1-yl)-2-fluoropropanoic acid?
The canonical SMILES for 2-(cyclohexen-1-yl)-2-fluoropropanoic acid is CC(F)(C(=O)O)C1=CCCCC1.
What is the InChIKey of 2-(cyclohexen-1-yl)-2-fluoropropanoic acid?
The InChIKey is KXCDMQQVXNQXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO2/c1-9(10,8(11)12)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3,(H,11,12).
What are the key properties of 2-(cyclohexen-1-yl)-2-fluoropropanoic acid?
2-(cyclohexen-1-yl)-2-fluoropropanoic acid has a molecular weight of 172.20 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-2-fluoropropanoic acid is sourced from PubChem (CID 105435083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).